N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide

C13H19IN2OS — CID 107627206

IUPACN-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
SMILESCCN(C)C(=O)CNC1CCCc2sc(I)cc21
InChIInChI=1S/C13H19IN2OS/c1-3-16(2)13(17)8-15-10-5-4-6-11-9(10)7-12(14)18-11/h7,10,15H,3-6,8H2,1-2H3
InChIKeyMOJLMFDRKXOZJB-UHFFFAOYSA-N
MW378.28 g/mol
LogP2.80
Rot. Bonds4

About N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide

N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide (PubChem CID 107627206) has the molecular formula C13H19IN2OS and a molecular weight of 378.28 g/mol. Its IUPAC name is N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
PubChem CID107627206
Molecular FormulaC13H19IN2OS
Molecular Weight378.28 g/mol
Exact Mass378.03
IUPAC NameN-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
SMILESCCN(C)C(=O)CNC1CCCc2sc(I)cc21
InChIInChI=1S/C13H19IN2OS/c1-3-16(2)13(17)8-15-10-5-4-6-11-9(10)7-12(14)18-11/h7,10,15H,3-6,8H2,1-2H3
InChIKeyMOJLMFDRKXOZJB-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
The IUPAC name of N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide (CID 107627206) is N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide.
What is the SMILES notation for N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
The canonical SMILES for N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide is CCN(C)C(=O)CNC1CCCc2sc(I)cc21.
What is the InChIKey of N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
The InChIKey is MOJLMFDRKXOZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2OS/c1-3-16(2)13(17)8-15-10-5-4-6-11-9(10)7-12(14)18-11/h7,10,15H,3-6,8H2,1-2H3.
What are the key properties of N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide?
N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide has a molecular weight of 378.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide is sourced from PubChem (CID 107627206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).